NP-MRD: Showing NP-Card for 3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid (NP0295251)

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Record Information

Version

2.0

Created at

2022-09-10 04:08:49 UTC

Updated at

2022-09-10 04:08:49 UTC

NP-MRD ID

NP0295251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid

Description

Hippospongin A belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on Hippospongin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206082D          

 30 32  0  0  0  0            999 V2000
    9.4779   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -5.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -6.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6606   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2126   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0331   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3385   -5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8234   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6484   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9033   -6.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2359   -7.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685   -6.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8001   -5.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   -5.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 20 29  2  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -0.5979   -1.3630    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0981   -0.8456    1.8674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3512    0.5599    1.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    0.6635    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.1848    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7587   -0.0556   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239   -0.8309    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9185   -0.4364    0.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885    0.5720   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    1.2694   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2386    0.6555   -0.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3254   -0.7996   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3007    1.3687   -1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1757    1.9797   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    1.3844   -3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4479    0.8505   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5728   -0.8780    2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384   -0.4201    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.3268    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.1208   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104    0.3854   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.7966   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -0.4075   -1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3553    0.0397   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.7471    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    0.0887    1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2783    1.3067    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4864    1.3186   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.2805   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -0.0450   -0.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2812   -2.4271    3.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -1.3750    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.8274    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.5402    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.2354    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.9215    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    0.4173    2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    1.7182    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    0.0878   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -1.2398    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -1.6534    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8903    2.3435   -1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773    1.1655   -2.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3870    0.7292    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6888   -1.0365   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0367   -1.4698   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3656   -1.0970   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2392    1.3612   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    1.6185   -1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.2711    3.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -1.9262    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5579    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    0.7066    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    1.2074   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -1.6436   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.1281   -2.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467    0.4375   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0597   -1.2396   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741   -1.8179    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3523   -0.2512    2.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248    2.2173   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    0.6276   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 15  1  0
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  2 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 28  2  0
 28 27  1  0
 27 26  1  0
 26 25  2  0
 20 29  2  0
 29 30  1  0
 16  6  1  0
 30 18  1  0
 25 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  7 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 28 61  1  0
 26 60  1  0
 25 59  1  0
 29 62  1  0
M  END


  Mrv1652309102206082D          

 30 32  0  0  0  0            999 V2000
    9.4779   -5.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4779   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0490   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3345   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -5.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268   -5.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4939   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885   -5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -6.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1924   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069   -4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6606   -4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2126   -5.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0331   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180   -5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3385   -5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8234   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6484   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9033   -6.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2359   -7.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685   -6.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8001   -5.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   -5.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 20 29  2  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC1=COC(CC(C)C(O)=O)=C1)CC1=CC(CCCC2=COC=C2)=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O5/c1-18(5-3-7-21-14-24(30-17-21)12-19(2)25(26)27)11-23-13-22(16-29-23)8-4-6-20-9-10-28-15-20/h9-10,13-19H,3-8,11-12H2,1-2H3,(H,26,27)

> <INCHI_KEY>
XBNXDSNAWAAPPE-UHFFFAOYSA-N

> <FORMULA>
C25H32O5

> <MOLECULAR_WEIGHT>
412.526

> <EXACT_MASS>
412.22497413

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.086952513586155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{4-[4-({4-[3-(furan-3-yl)propyl]furan-2-yl}methyl)pentyl]furan-2-yl}-2-methylpropanoic acid

> <JCHEM_LOGP>
6.685492077333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.557238329500051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.294484809749802

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
115.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-[4-({4-[3-(furan-3-yl)propyl]furan-2-yl}methyl)pentyl]furan-2-yl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      17.692 -10.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.692  -8.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.358  -8.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.025  -8.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.691  -8.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.357  -8.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.196 -10.386   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.690 -10.706   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.920  -9.372   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.389  -9.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.483 -10.457   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.110 -11.864   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.952 -10.296   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.047 -11.542   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.325  -8.890   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.951  -8.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.026  -8.084   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.360  -8.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.766  -8.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.797  -9.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.328  -9.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.234 -10.457   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.765 -10.296   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.670 -11.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.210 -11.542   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.686 -13.007   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      28.440 -13.912   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      27.194 -13.007   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.027 -10.706   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.520 -10.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9    6                                                       
CONECT   17    2   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
CONECT   29   20   30                                                       
CONECT   30   29   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₅

Average Mass

412.5260 Da

Monoisotopic Mass

412.22497 Da

IUPAC Name

3-{4-[4-({4-[3-(furan-3-yl)propyl]furan-2-yl}methyl)pentyl]furan-2-yl}-2-methylpropanoic acid

Traditional Name

3-{4-[4-({4-[3-(furan-3-yl)propyl]furan-2-yl}methyl)pentyl]furan-2-yl}-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCC1=COC(CC(C)C(O)=O)=C1)CC1=CC(CCCC2=COC=C2)=CO1

InChI Identifier

InChI=1S/C25H32O5/c1-18(5-3-7-21-14-24(30-17-21)12-19(2)25(26)27)11-23-13-22(16-29-23)8-4-6-20-9-10-28-15-20/h9-10,13-19H,3-8,11-12H2,1-2H3,(H,26,27)

InChI Key

XBNXDSNAWAAPPE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.69	ChemAxon
pKa (Strongest Acidic)	4.56	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.72 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	115.77 m³·mol⁻¹	ChemAxon
Polarizability	47.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8584877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10409440

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid (NP0295251)

MOL for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

3D MOL for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

3D SDF for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

3D-SDF for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

PDB for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

3D PDB for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

SMILES for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

INCHI for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

Structure for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)

3D Structure for NP0295251 (3-[4-(5-{4-[3-(furan-3-yl)propyl]furan-2-yl}-4-methylpentyl)furan-2-yl]-2-methylpropanoic acid)